Atomistic Modelling Group

Mission

The motivation of this theory group located inside an experimental department is to gain atomic level insight into key processes in the gas-phase, solution, at interfaces/surfaces and in nanostructures, inaccessible by other means. We employ predictive modelling techniques in close collaboration with experiments to calculate, understand and predict a wide range of materials properties.

Methods

Ab initio based methods, such as density functional theory (DFT), time-dependent DFT (TD-DFT), many body perturbation theory (GW/BSE), Greens and Wannier function based approaches to quantum transport, first principles, classical and coarse-grained molecular dynamics (MD), quantum chemistry related methods, finite element simulations.

list and description of current research projects            list of publications